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Discover mcule.com with Ed, the Chemist!

Ed, the Chemist

Hit identification

Ed, the chemist, has a new project. He needs new chemical starting points that inhibit his target. Ed runs a virtual screen at mcule.com and orders the best hits. He identifies a new hit that inhibits his target and is suitable for further optimization.

Hit expansion

After identifying a new hit, Ed searches for close analogs in the mcule database. He orders the most interesting analogs and sends them to the pharmacologists. Based on the results, he can establish a structure-activity relationship.

Lead optimization

Ed has several interesting ideas to improve the affinity and physicochemical properties of his compound. He uses 1-Click Docking, Property Calculator and Toxicity Checker to find the best ideas. He manages to lower molecular mass and logP, and improve the docking score.